- InChI
- InChI=1S/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H3
- InChI Key
- IIZURLNRIMKEDL-UHFFFAOYSA-N
- Formula
- C11H13N
- SMILES
- CC(C)(C)c1ccc(C#N)cc1
- Molecular Weight1
- 159.23
- CAS
- 4210-32-6
- Other Names
-
- Benzonitrile, 4-(1,1-dimethylethyl)-
- Benzonitrile, p-tert-butyl-
- p-tert-Butylbenzonitrile
- 4-tert-Butyl-benzonitrile
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | 280.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 110.82 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 11.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.20 | kJ/mol | Joback Calculated Property |
| IE | [8.80; 9.11] | eV |
|
| IE | 9.11 ± 0.02 | eV | NIST |
| IE | 8.80 | eV | NIST |
| log10WS | -3.14 | Crippen Calculated Property | |
| logPoct/wat | 2.856 | Crippen Calculated Property | |
| McVol | 143.470 | ml/mol | McGowan Calculated Property |
| Pc | 2592.49 | kPa | Joback Calculated Property |
| Tboil | 581.59 | K | Joback Calculated Property |
| Tc | 815.92 | K | Joback Calculated Property |
| Tfus | 320.08 | K | Joback Calculated Property |
| Vc | 0.558 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [337.28; 406.69] | J/mol×K | [581.59; 815.92] |
|
| Cp,gas | 337.28 | J/mol×K | 581.59 | Joback Calculated Property |
| Cp,gas | 351.17 | J/mol×K | 620.65 | Joback Calculated Property |
| Cp,gas | 364.04 | J/mol×K | 659.70 | Joback Calculated Property |
| Cp,gas | 375.97 | J/mol×K | 698.76 | Joback Calculated Property |
| Cp,gas | 387.00 | J/mol×K | 737.81 | Joback Calculated Property |
| Cp,gas | 397.23 | J/mol×K | 776.87 | Joback Calculated Property |
| Cp,gas | 406.69 | J/mol×K | 815.92 | Joback Calculated Property |
Similar Compounds
![Ethanone, 1-[4-(1,1-dimethylethyl)phenyl]-.](data:image/png;base64,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)
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